Information card for entry 1546386

Structure parameters

• Formula: C24 H34 B2 F2 N8
• Calculated formula: C24 H34 B2 F2 N8
• SMILES: Fc1c(cc(F)c(c1)[B](C#N)(C#N)C#N)[B](C#N)(C#N)C#N.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: Borylation of Fluorinated Arenes with the Boron-centred Nucleophile B(CN)32− ‒ a Unique Entry to Aryltricyanoborates
• Authors of publication: Landmann, Johannes; Hennig, Philipp T.; Ignat'ev, Nikolai; Finze, Maik
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 7.231 ± 0.0018 Å
• b: 10.113 ± 0.003 Å
• c: 10.502 ± 0.003 Å
• α: 98.148 ± 0.009°
• β: 105.678 ± 0.009°
• γ: 106.755 ± 0.008°
• Cell volume: 687.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No